(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C23H18ClF2N5O2 — CID 159003849

IUPAC(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@@H](CF)C2)cc1F
InChIInChI=1S/C23H18ClF2N5O2/c1-28-18-6-5-13(7-17(18)26)8-20(32)30-11-16(10-25)31-19(12-30)21(23(27)33)22(29-31)14-3-2-4-15(24)9-14/h2-7,9,16H,8,10-12H2,(H2,27,33)/t16-/m0/s1
InChIKeyJRRCQWKUGLALPH-INIZCTEOSA-N
MW469.88 g/mol
LogP4.09
Rot. Bonds5

About (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 159003849) has the molecular formula C23H18ClF2N5O2 and a molecular weight of 469.88 g/mol. Its IUPAC name is (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID159003849
Molecular FormulaC23H18ClF2N5O2
Molecular Weight469.88 g/mol
Exact Mass469.11
IUPAC Name(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@@H](CF)C2)cc1F
InChIInChI=1S/C23H18ClF2N5O2/c1-28-18-6-5-13(7-17(18)26)8-20(32)30-11-16(10-25)31-19(12-30)21(23(27)33)22(29-31)14-3-2-4-15(24)9-14/h2-7,9,16H,8,10-12H2,(H2,27,33)/t16-/m0/s1
InChIKeyJRRCQWKUGLALPH-INIZCTEOSA-N
XLogP4.09
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 159003849) is (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@@H](CF)C2)cc1F.
What is the InChIKey of (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is JRRCQWKUGLALPH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2/c1-28-18-6-5-13(7-17(18)26)8-20(32)30-11-16(10-25)31-19(12-30)21(23(27)33)22(29-31)14-3-2-4-15(24)9-14/h2-7,9,16H,8,10-12H2,(H2,27,33)/t16-/m0/s1.
What are the key properties of (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
(7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 469.88 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(3-chlorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 159003849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).